[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C26H27N9O3S — CID 158799680

IUPAC[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.c1cc2c(ncc3nnc(C4CCOCC4)n32)[nH]1
InChIInChI=1S/C14H14N4O2S.C12H13N5O/c1-10-2-4-12(5-3-10)21(19,20)18-7-6-13-14(18)16-9-11(8-15)17-13;1-4-13-11-9(1)17-10(7-14-11)15-16-12(17)8-2-5-18-6-3-8/h2-7,9H,8,15H2,1H3;1,4,7-8,13H,2-3,5-6H2
InChIKeyITHZGUMDXUKZRV-UHFFFAOYSA-N
MW545.63 g/mol
LogP2.94
Rot. Bonds4

About [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 158799680) has the molecular formula C26H27N9O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID158799680
Molecular FormulaC26H27N9O3S
Molecular Weight545.63 g/mol
Exact Mass545.20
IUPAC Name[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.c1cc2c(ncc3nnc(C4CCOCC4)n32)[nH]1
InChIInChI=1S/C14H14N4O2S.C12H13N5O/c1-10-2-4-12(5-3-10)21(19,20)18-7-6-13-14(18)16-9-11(8-15)17-13;1-4-13-11-9(1)17-10(7-14-11)15-16-12(17)8-2-5-18-6-3-8/h2-7,9H,8,15H2,1H3;1,4,7-8,13H,2-3,5-6H2
InChIKeyITHZGUMDXUKZRV-UHFFFAOYSA-N
XLogP2.94
TPSA158.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
N-(4-morpholin-4-ylsulfonylphenyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 56669814
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfonamide
CID 136199050
N-(5-(3-(1H-Pyrazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936957
3-[1-[(4-Methylsulfonylphenyl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136227352
3,4-dimethyl-2-[4-(7H-purin-8-yl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
CID 90671381
4-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155538799
6-[1-(3H-benzimidazol-5-ylsulfonyl)piperidin-4-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 168797561
1-benzenesulfonyl-3-[5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridine
CID 59053713

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 158799680) is [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.c1cc2c(ncc3nnc(C4CCOCC4)n32)[nH]1.
What is the InChIKey of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ITHZGUMDXUKZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.C12H13N5O/c1-10-2-4-12(5-3-10)21(19,20)18-7-6-13-14(18)16-9-11(8-15)17-13;1-4-13-11-9(1)17-10(7-14-11)15-16-12(17)8-2-5-18-6-3-8/h2-7,9H,8,15H2,1H3;1,4,7-8,13H,2-3,5-6H2.
What are the key properties of [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 545.63 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine;12-(oxan-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 158799680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).